LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 17908 7200
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301 
      20   0.26940155    11385.283    5995.2608    804.83624    5390.0219    2039.7455    2312.5467     131.6964            0    1710.3725    514098.33   -514902.67    75869.034    22408.215    975.27381    406.07545 
      40   0.56039548     9812.345    6009.1868    806.70574    3803.1582    1442.3552    1826.1503    275.19417            0      1288.22    513934.99   -514963.75     48672.13    22980.211    1057.0198    221.56388 
      60   0.88414049    8857.8007    5779.5918    775.88366    3078.2089    1190.8886    1938.5954    328.68401            0    619.17987       513971   -514970.14    39706.347    23441.277    1050.8999    133.14459 
      80    1.1696272    8115.6221    5997.8743    805.18709    2117.7478    901.83126    1587.5299    325.40736            0    288.22238    513957.46    -514942.7    37586.493    23835.221    1111.6406    89.055345 
     100    1.4401748    7496.0571    5770.3042    774.63685    1725.7529     829.6173    1420.6409    325.39973            0    62.226624    514051.66   -514963.79    27290.384    24226.433    1080.2534    60.498679 
     120    1.7223158    6986.3333    5396.8053    724.49634     1589.528    678.23214    1535.5139    325.88286            0   -9.8121501     514027.1   -514967.39    21714.378    24578.965    1016.2738    42.716172 
     140    1.9845128     6548.697    5126.4765    688.20593    1422.2205    724.92774    1477.7367    315.11557            0   -99.615085    513960.65    -514956.6     19741.55     24878.09    969.48208    30.977306 
     160    2.2419188    6130.9704    5000.2242    671.25714    1130.7463    703.21482    1302.0806     314.9338            0   -258.62211    514042.38   -514973.24    23045.181    25144.056    948.68855    23.022185 
     180    2.4937162    5749.5572    4700.6896      631.046    1048.8675    674.90328    1301.3631    310.04329            0   -326.92492    514044.37   -514954.88    14218.696     25401.78    893.70987    17.322259 
     200    2.7779307    5429.1755    4392.2849    589.64408    1036.8906    611.96667     1296.169    303.15487            0   -300.55349    514093.83   -514967.68     10827.18    25624.937    836.11247    13.764988 
     220    3.0248075    5133.4101    4290.3608    575.96124    843.04929    572.47215    1261.7692    289.97559            0   -383.86544    514078.49   -514975.79    12503.299    25816.637    817.71346    11.104783 
     240    3.2623236    4849.9512    4119.9045    553.07826    730.04673    553.72776     1263.639    278.92307            0   -487.89902    514091.57   -514969.91    10886.301    25998.932    785.78405    9.3606436 
     260    3.4997547    4583.5434    3910.7331    524.99797    672.81028    541.41985    1175.0582    273.43967            0   -475.41047    514139.92   -514981.62    8078.6153    26172.119    746.49788    7.4648392 
     280    3.7359712    4348.8096    3691.9428    495.62637    656.86681    598.77221    1148.0372    278.86509            0   -444.28193     514045.6   -514970.12     5115.867    26326.635    704.97778     6.478926 
     300    3.9722769    4128.4892    3579.1998    480.49114    549.28936    583.98039     1089.487    267.65383            0    -457.0616    514043.78   -514978.55    8341.4601    26460.833    683.88483    5.2652305 
     320    4.1924908    3913.3825    3456.6177    464.03505    456.76481    556.22097     1103.342    263.77912            0    -485.6864    514000.55   -514981.44    9109.6369    26597.284    660.68387     4.569117 
     340    4.4220572    3712.2735    3258.0794     437.3822    454.19406    533.60886    1068.9435    271.82625            0   -454.64506    514002.17   -514967.71    7179.0608    26741.746    622.91875    3.8804079 
     360     4.651022    3532.9576    3023.6802    405.91518    509.27748    522.48821    1104.2686    276.28277            0   -456.22485    514036.79   -514974.33    4545.2157    26882.126     578.2315    3.3025369 
     380    4.8867376    3366.7464     2970.763     398.8113    395.98341    508.12225    1059.1562    257.91185            0    -499.7941    514032.85   -514962.26    5636.5327    27008.105    568.28964    2.8300765 
     400    5.1070464     3204.509    2873.4151    385.74278    331.09386    543.77873    1018.7946    231.10847            0   -519.43554    514029.65   -514972.81    7243.9777     27130.53    549.73389     2.582555 
     420    5.3353672    3050.3029    2775.7676    372.63405    274.53536    517.37318    953.14843    225.86866            0   -505.67104    514057.59   -514973.77    4018.2518    27257.578    531.12044    2.3356247 
     440    5.5616498    2915.9614    2639.1925    354.29947    276.76893    507.07348    983.90798    236.07196            0    -534.7174    514060.31   -514975.87    1699.7058    27372.134    505.04911    2.0779123 
     460    5.7944629    2787.2801    2609.7652    350.34899    177.51494    485.49336    933.65567     234.4359            0     -560.632    514070.07   -514985.51    3390.2812    27466.685    499.52306    1.8090438 
     480    6.0186839    2662.2225    2514.1129    337.50812    148.10954    464.53577    928.19233    239.15956            0   -570.39024    514071.12    -514984.5    5075.4176    27556.806    481.25539    1.6478044 
     500    6.2357466     2540.259    2432.8587    326.60011    107.40032    473.20958    888.84591    239.12382            0   -565.53821    514057.83   -514986.07    3129.6111    27653.186    465.74794    1.4863829 
     520     6.462676    2431.9888    2374.7256    318.79601    57.263157    460.05319    838.76524    228.73041            0   -579.04849    514094.39   -514985.63    462.28097    27743.092    454.65004    1.3782188 
     540    6.6893921    2328.6141    2274.6316    305.35885    53.982526    473.12143    875.45686    220.60764            0   -604.15443    514076.11   -514987.16    2622.3509    27815.745     435.4755    1.3461673 
     560     6.915879    2228.4408     2278.108    305.82554   -49.667226    455.45527     820.9654    214.46985            0   -604.66926    514053.07   -514988.96    3774.7446     27887.17    436.23196    1.1361161 
     580     7.129838    2134.2136    2127.7972    285.64701    6.4164029    480.53569     836.9992     218.2561            0   -563.43996    514020.11   -514986.04    1347.8991    27963.805    407.42665    1.1136548 
     600    7.3513916     2048.334    2102.8555     282.2987   -54.521528    486.17968    795.85755    224.19382            0   -574.58522       514004   -514990.17   -100.56264    28031.415    402.67851    1.0360672 
     620     7.571908    1967.2653    2050.2743    275.23991   -83.008964    477.31341    785.52964    222.26773            0   -570.58461    513998.54   -514996.08    1809.6139    28084.448    392.60377     1.023916 
     640     7.822695    1887.8873    1984.0468    266.34918   -96.159502    482.78324     800.4011    220.19183            0   -557.48586    513952.64   -514994.69    3804.7387    28138.319    379.94969   0.92618308 
     660    8.0473323    1812.5849    1960.7275    263.21866   -148.14251    497.48053     750.6579    215.15723            0   -556.35642    513938.64   -514993.72    1173.0782    28202.964    375.50053   0.87666213 
     680    8.2574785     1744.229    1912.3049    256.71816   -168.07594    497.12359    725.28373    210.75068            0   -554.76517    513943.75   -514990.22    81.483029    28262.329     366.2483   0.80553356 
     700    8.4756997    1677.5494    1912.8562    256.79217   -235.30682    490.36725    720.72028    204.81842            0   -570.32326    513908.12   -514989.01    2139.1574    28311.757    366.37944   0.74614771 
     720    8.6941352    1611.7137    1859.3792    249.61312   -247.66551     499.4419    727.86911      195.529            0   -552.65432    513871.24   -514989.09    3009.9813    28365.384    356.12774   0.74621707 
     740    8.9091365    1549.6852    1790.3521    240.34656   -240.66693    496.25202    737.75393    180.00372            0   -548.11093    513879.92   -514986.49    718.57423    28427.108    342.91382   0.70248974 
     760    9.1269078    1492.9984    1801.2402    241.80823   -308.24181    502.49565    708.38773    172.24112            0   -560.93884    513860.87    -514991.3    -859.1512    28481.473    345.01608   0.66749339 
     780    9.3445795     1436.924    1823.9645    244.85885   -387.04046    509.26901    663.94064    171.61073            0   -556.48262    513815.66   -514991.04    1168.7425    28521.446    349.36333   0.68859382 
     800    9.5536196    1382.5971    1737.4248     233.2413   -354.82766     513.0037    695.57852    172.42075            0   -552.28635    513804.68   -514988.22    1805.0199    28561.249    332.78401   0.66398258 
     820     9.778646    1332.0198     1689.275    226.77742   -357.25518    509.51804    686.84757    172.57573            0   -548.44337    513812.21   -514989.96   -66.330382    28604.787    323.58493   0.59085762 
     840    9.9888568    1285.6245    1683.5728    226.01192    -397.9483    507.59294    662.89974    169.37203            0   -553.69839    513804.35   -514988.47   -621.21477    28640.472    322.48931   0.59668678 
     860     10.20852    1240.0357    1703.7808    228.72476   -463.74517    497.12172    658.78743    169.54895            0   -569.53018    513767.79   -514987.46    792.62408    28666.425    326.36236    0.5987066 
     880     10.41846    1195.4711    1670.1197     224.2059   -474.64858    499.64663     651.5165    170.02534            0   -554.71869    513740.96   -514982.08     1233.144    28693.074    319.91853   0.57749627 
     900    10.636871    1153.5523    1643.4571    220.62657   -489.90477    500.29822    640.14056    177.40242            0   -558.06881    513735.19   -514984.87   -525.65607    28722.392     314.8151    0.5591483 
     920    10.892932     1114.609    1618.9439    217.33579   -504.33488    511.75888    633.60856     175.1138            0   -554.17472    513720.72   -514991.36   -1519.4599    28743.136    310.10438   0.58594249 
     940    11.111583    1076.5388    1629.6394    218.77161   -553.10061    510.90787    619.76339     167.7895            0   -557.43647    513695.72   -514989.85    296.67789    28751.217    312.16803    0.5549268 
     960    11.321271    1040.3467    1609.1144    216.01622   -568.76774    511.14781    602.93181    166.00661            0    -548.6701    513692.97   -514993.16    742.31157    28759.398    308.22272   0.57970476 
     980    11.542122    1006.0767    1560.5644     209.4986   -554.48764    516.02585    629.21936    171.81429            0   -544.97384    513663.64   -514990.21   -1243.6779    28769.841    298.93237   0.54048524 
    1000    11.766886    974.24702    1558.0041    209.15489   -583.75705    506.64122    601.93463    165.12035            0     -553.064    513688.11    -514992.5   -1282.0718    28770.754     298.4357   0.55413455 
    1020    11.970261    943.47512    1567.4558    210.42375   -623.98071    507.76272    618.07613    152.14193            0   -569.64333    513661.22   -514993.54   -185.99703    28762.511    300.24196   0.56735077 
    1040    12.182541    913.49183    1599.9518    214.78618   -686.45996     487.4406    574.26298    153.41685            0   -593.34617    513684.82   -514993.05     479.3652    28754.257    306.47736   0.55370848 
    1060    12.385323     884.5384    1558.1791    209.17839   -673.64068    500.22922    593.70741    157.65505            0   -604.58403    513672.33   -514992.98   -2207.1147    28748.016    298.45318   0.59162923 
    1080    12.597323    857.28841    1538.9194    206.59286   -681.63097    503.67593    574.77226    165.12151            0   -584.10752       513643   -514984.09   -1836.8716    28728.353     294.7583   0.59804385 
    1100    12.806903     832.2002    1479.2217    198.57873   -647.02154    514.11416    608.92484    165.24735            0   -569.63674    513616.86   -514982.53   -27.131764     28698.73    283.30662   0.61552981 
    1120    13.021407    809.16206    1516.8721    203.63312   -707.71008    513.30089    567.99641    169.86685            0   -560.80062    513584.24   -514982.32   -372.41029    28671.488    290.52701   0.60920306 
    1140    13.226424    787.50897    1484.3443    199.26641   -696.83535    526.29673    582.76992    167.79235            0   -550.76364    513559.47   -514982.41   -1728.2731     28644.54    284.27985    0.6360204 
    1160    13.439471    767.42267    1497.5383    201.03765   -730.11567    515.96405     580.5165    159.12444            0   -534.97892    513529.33   -514980.08   -1872.3497    28608.958    286.79856   0.66079274 
    1180    13.643181    750.19166    1492.1028    200.30795    -741.9111    532.36765    570.69633    154.43336            0   -512.25199     513492.9   -514980.06    926.80786    28566.842    285.72289   0.73932156 
    1200    13.878355    735.34196    1504.4584    201.96663   -769.11641    536.29872     594.4765      155.773            0   -514.98695    513442.46   -514983.13    34.590808    28534.508    288.09313   0.73549598 
    1220    14.095265    720.75191    1495.8784    200.81481   -775.12649    558.18322    561.11868    159.16072            0   -503.00794     513434.4   -514984.98   -986.83251    28506.707    286.44694   0.73874965 
    1240    14.302587    707.62702    1486.8261    199.59958   -779.19911    564.76327    574.98748    160.18253            0   -467.67421    513371.66   -514983.12    38.339148    28476.761    284.68236   0.80695809 
    1260      14.5169    696.93229    1495.1997     200.7237   -798.26742    576.84276    565.66929    154.59183            0   -456.04034    513344.28   -514983.61    859.97875    28450.881    286.26551   0.85851389 
    1280    14.723275    687.92791    1485.1331     199.3723   -797.20519    581.04737     593.2454    150.87332            0   -447.80111    513310.98   -514985.55    747.71864    28434.188    284.33268   0.86557314 
    1300    14.940926    680.08292     1479.193    198.57487   -799.11011    585.53803    589.87487    148.01029            0   -422.72639    513283.11   -514982.92   -525.51472     28424.13    283.16208   0.93995449 
    1320    15.146466    673.56377    1476.0598    198.15425     -802.496    572.76673    595.29767    147.53133            0   -424.76316    513287.72   -514981.04    109.20091    28412.937    282.56994   0.92008603 
    1340    15.360807    668.74056    1484.8781    199.33807   -816.13759    582.36447    588.33732    153.88508            0   -434.18175    513270.79   -514977.34    733.42094    28403.872    284.22277    1.0080038 
    1360    15.565801    665.56738    1519.4405    203.97791    -853.8731    575.96075     554.2097    159.14168            0    -458.4083    513293.33    -514978.1    423.26533    28400.693    290.82823    1.0551985 
    1380    15.785992    663.88904    1467.7833    197.04317   -803.89424    578.34934    592.76078    156.17583            0   -458.96296    513308.25   -514980.47   -202.88792    28400.724    280.90163    1.1107077 
    1400    16.000381    663.53838    1516.5314    203.58738   -852.99304    571.11885    580.68736    146.25518            0   -462.81788    513294.24   -514982.47   -449.44011    28399.391    290.22677    1.1573629 
    1420    16.208723    664.23926    1499.3076    201.27517   -835.06836    566.43752    603.59629    148.52977            0   -471.69399    513300.52   -514982.46    261.17724    28395.582    286.90991    1.1923832 
    1440    16.424351    665.87924     1504.925    202.02927   -839.04575    568.21243      588.179    157.65461            0   -462.88044    513294.99    -514985.2    684.75502     28394.09    287.99547    1.1721041 
    1460    16.630685    668.71536    1501.3751    201.55271    -832.6597    581.26842    579.88403    157.98256            0    -456.9524    513291.74   -514986.58   -272.14551    28396.923    287.26686     1.284286 
    1480    16.851607    672.94191    1510.1794    202.73465   -837.23749    577.53887    567.63332    162.86706            0   -467.21952     513308.9   -514986.95   -937.06962    28397.511    288.94723    1.3016431 
    1500    17.060401    678.34496    1516.5383    203.58831   -838.19335     568.9071    592.24094    169.15958            0   -495.91214    513315.52   -514988.11    85.894805    28392.343    290.14127     1.359925 
    1520    17.280722    684.91448     1526.955     204.9867   -842.04054    557.53201    581.42008    168.46993            0   -496.76555    513336.83   -514989.52     513.1704    28387.948    292.13159    1.3753055 
    1540    17.489951     692.4859    1536.0578    206.20871    -843.5719    552.11665    584.87851    156.09211            0   -473.22273    513327.75   -514991.18   -267.31574    28386.929    293.85398    1.4281354 
    1560    17.713041    700.59595     1541.593    206.95178   -840.99701    551.44763    612.32187    152.35924            0   -499.17884    513335.07   -514993.01   -882.17955    28383.721    294.92477    1.4055318 
    1580    17.929113    708.77379    1550.3407    208.12612   -841.56691    556.60852    582.39053    162.12325            0   -515.10224    513365.77   -514993.35    322.32831    28375.626    296.59534    1.4204419 
    1600    18.144745    717.39964    1559.9665    209.41835   -842.56689    549.07216    592.74611     171.9088            0   -494.99998    513331.85   -514993.14    267.08424    28369.799    298.42556    1.4556193 
    1620    18.363554    726.25369      1544.67    207.36486   -818.41631    564.24547    620.11593    171.47239            0   -481.42668    513299.67    -514992.5    -929.2129    28365.483    295.50817    1.4206365 
    1640    18.578192    735.20307     1599.669    214.74822   -864.46597    559.44554    584.31101    166.36248            0   -485.25281    513300.68   -514990.01   -400.32794    28355.927    306.03975    1.4483397 
    1660    18.788682    744.13508    1567.4804    210.42705   -823.34534    567.22939    620.98009    160.76689            0   -485.86239    513302.82   -514989.28    275.23727    28344.229    299.86144     1.466234 
    1680    19.002967    752.73626    1613.0757      216.548   -860.33939     567.6576    617.82475    157.94412            0   -474.89518    513259.71   -514988.58    145.60417    28335.257    308.62904    1.4035192 
    1700    19.208987    760.45858    1575.0294    211.44047   -814.57086    588.97206    634.68664    166.27782            0   -441.79702    513226.22   -514988.93   -455.69419    28327.746    301.33081    1.4144311 
    1720    19.424031    767.76378    1634.9553    219.48525   -867.19156    594.28118    613.97792    169.57851            0   -435.89528    513178.39   -514987.52     624.6147    28318.833    312.83371    1.3795127 
    1740    19.630425     774.0707    1607.3304    215.77673   -833.25975    612.27366    635.89702    170.90768            0   -425.06946    513156.42   -514983.69    1245.2476    28314.962    307.54418    1.3649994 
    1760     19.88556    778.94063    1606.5499    215.67195   -827.60929    602.10334    636.54708    169.93908            0   -409.46967    513160.13   -514986.86    900.23197    28320.117    307.40099    1.3499664 
    1780    20.156405    783.13015    1582.8925    212.49605   -799.76233     635.8022    637.81662    173.60641            0   -395.27083     513136.4   -514988.12    303.67422    28331.437    302.86049    1.3623691 
    1800    20.394003     786.8472    1629.8795    218.80383   -843.03226    626.87797    613.50519    171.66383            0   -388.22631     513124.5   -514991.35    452.45767    28344.488    311.88054    1.3331104 
    1820    20.604631    789.49317    1623.8201    217.99039   -834.32693     632.3375    629.50791    165.54164            0   -402.81199    513130.95   -514989.85    1435.9558    28360.845    310.74273    1.2776203 
    1840    20.882926    790.84026    1595.8459    214.23498    -805.0056    593.44998    654.04584    168.32988            0   -408.05005     513177.2   -514989.98    869.17595    28385.701    305.40649    1.2158021 
    1860    21.104003    791.82787    1587.2175    213.07667   -795.38968    618.69585    660.77302    168.60246            0   -408.77525    513157.18   -514991.87     14.63364    28414.975    303.75155     1.217843 
    1880    21.318712    792.39264    1628.8097    218.66022   -836.41704    590.23683    653.83304    177.71688            0   -432.28625    513162.12   -514988.04   -17.001449    28442.457    311.75357    1.1508692 
    1900     21.52406    792.00166    1611.7686    216.37254   -819.76695    604.55866    613.59005    183.84763            0   -425.02508    513192.41   -514989.15    1501.7473     28469.05    308.49923    1.1217532 
    1920    21.740008    789.87504    1640.0559    220.16997   -850.18086    603.67271    634.84308    183.31253            0   -426.75252    513142.08   -514987.34    889.51113    28503.487    313.92438    1.1161317 
    1940    21.949681    787.46267    1570.9429    210.89187   -783.48022    605.27114    651.32573    181.65051            0   -435.56723     513206.5   -514992.66   -1213.4071    28540.767    300.71188    1.0306517 
    1960     22.16336    784.79852    1591.8755    213.70197   -807.07695    594.43439    669.69922    174.81078            0   -440.94269    513185.58   -514990.66   -9.1610879    28568.421    304.73308    1.0111234 
    1980    22.368034    780.57674    1632.8138    219.19775   -852.23704    605.41038    630.06225    169.19473            0   -441.49651    513181.33   -514996.74    1265.2908    28593.818    312.59942   0.96826781 
    2000    22.581326    775.20404    1636.2577    219.66008   -861.05366     609.0993    612.37884    163.97498            0   -448.27188    513197.01   -514995.24   -167.85231    28624.885    313.26825   0.94815628 
Loop time of 22.5814 on 4 procs for 2000 steps with 3000 atoms

Performance: 3.826 ns/day, 6.273 hours/ns, 88.568 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.479     | 10.867     | 11.348     |   9.5 | 48.12
Bond    | 0.47013    | 0.48392    | 0.50035    |   1.7 |  2.14
Kspace  | 4.4559     | 4.9538     | 5.3493     |  14.5 | 21.94
Neigh   | 0.65502    | 0.65523    | 0.65539    |   0.0 |  2.90
Comm    | 0.47358    | 0.47448    | 0.47606    |   0.1 |  2.10
Output  | 0.0062618  | 0.0089129  | 0.014062   |   3.2 |  0.04
Modify  | 5.0877     | 5.0948     | 5.1016     |   0.3 | 22.56
Other   |            | 0.04382    |            |       |  0.19

Nlocal:    750 ave 769 max 722 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:    5829.25 ave 5873 max 5791 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs:    164687 ave 168810 max 157995 min
Histogram: 1 0 0 0 0 0 1 0 1 1

Total # of neighbors = 658749
Ave neighs/atom = 219.583
Ave special neighs/atom = 10.5
Neighbor list builds = 65
Dangerous builds = 0
Total wall time: 0:00:22
